NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508518 |
2ep2   |
10155 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ep2
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 0.156
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0001
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0005
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 15 CYS 0.003 0.001 12 0 "[ . 1 . 2]"
1 18 CYS 0.005 0.001 12 0 "[ . 1 . 2]"
1 31 HIS 0.003 0.001 12 0 "[ . 1 . 2]"
1 35 HIS 0.001 0.001 5 0 "[ . 1 . 2]"
2 1 ZN 0.004 0.001 12 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 15 CYS SG 2 1 ZN ZN . 2.190 2.390 2.351 2.284 2.391 0.001 12 0 "[ . 1 . 2]" 1
2 1 15 CYS CB 2 1 ZN ZN . 3.250 3.510 3.338 3.251 3.486 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 2 1 ZN ZN . 2.190 2.390 2.238 2.189 2.329 0.001 7 0 "[ . 1 . 2]" 1
4 1 18 CYS CB 2 1 ZN ZN . 3.250 3.510 3.492 3.400 3.511 0.001 9 0 "[ . 1 . 2]" 1
5 1 31 HIS NE2 2 1 ZN ZN . . 2.100 2.054 1.907 2.100 0.000 12 0 "[ . 1 . 2]" 1
6 1 35 HIS NE2 2 1 ZN ZN . . 2.100 2.005 1.900 2.098 . 0 0 "[ . 1 . 2]" 1
7 1 15 CYS SG 1 18 CYS SG . 3.560 3.960 3.803 3.613 3.961 0.001 12 0 "[ . 1 . 2]" 1
8 1 15 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.458 3.322 3.605 . 0 0 "[ . 1 . 2]" 1
9 1 15 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.632 3.330 3.720 0.000 6 0 "[ . 1 . 2]" 1
10 1 18 CYS SG 1 31 HIS NE2 . 3.320 3.720 3.383 3.319 3.572 0.001 12 0 "[ . 1 . 2]" 1
11 1 18 CYS SG 1 35 HIS NE2 . 3.320 3.720 3.633 3.467 3.720 0.000 15 0 "[ . 1 . 2]" 1
12 1 31 HIS NE2 1 35 HIS NE2 . 3.000 3.600 3.189 2.999 3.482 0.001 5 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 549
_Distance_constraint_stats_list.Viol_count 115
_Distance_constraint_stats_list.Viol_total 17.905
_Distance_constraint_stats_list.Viol_max 0.064
_Distance_constraint_stats_list.Viol_rms 0.0016
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0078
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 10 GLU 0.103 0.058 14 0 "[ . 1 . 2]"
1 11 LYS 0.183 0.058 14 0 "[ . 1 . 2]"
1 12 PRO 0.116 0.044 10 0 "[ . 1 . 2]"
1 13 TYR 0.215 0.062 15 0 "[ . 1 . 2]"
1 14 GLU 0.036 0.014 15 0 "[ . 1 . 2]"
1 15 CYS 0.037 0.014 15 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ILE 0.041 0.006 17 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.032 0.009 10 0 "[ . 1 . 2]"
1 20 LYS 0.011 0.008 19 0 "[ . 1 . 2]"
1 21 SER 0.025 0.008 10 0 "[ . 1 . 2]"
1 22 PHE 0.076 0.022 12 0 "[ . 1 . 2]"
1 23 THR 0.028 0.011 12 0 "[ . 1 . 2]"
1 24 LYS 0.030 0.011 12 0 "[ . 1 . 2]"
1 25 LYS 0.119 0.062 15 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLN 0.013 0.007 12 0 "[ . 1 . 2]"
1 28 LEU 0.017 0.007 12 0 "[ . 1 . 2]"
1 29 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 VAL 0.018 0.005 20 0 "[ . 1 . 2]"
1 31 HIS 0.036 0.005 20 0 "[ . 1 . 2]"
1 32 GLN 0.013 0.004 19 0 "[ . 1 . 2]"
1 33 GLN 0.050 0.021 12 0 "[ . 1 . 2]"
1 34 ILE 0.143 0.036 20 0 "[ . 1 . 2]"
1 35 HIS 0.268 0.064 20 0 "[ . 1 . 2]"
1 36 THR 0.127 0.064 20 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 20 LYS H 1 21 SER H . . 4.640 4.544 4.475 4.648 0.008 19 0 "[ . 1 . 2]" 2
2 1 15 CYS HB3 1 20 LYS H . . 3.440 2.095 1.895 2.808 . 0 0 "[ . 1 . 2]" 2
3 1 15 CYS HB2 1 20 LYS H . . 3.910 3.571 3.360 3.888 . 0 0 "[ . 1 . 2]" 2
4 1 20 LYS H 1 20 LYS HB2 . . 3.170 2.270 2.183 2.415 . 0 0 "[ . 1 . 2]" 2
5 1 20 LYS H 1 20 LYS HB3 . . 3.590 3.527 3.483 3.580 . 0 0 "[ . 1 . 2]" 2
6 1 22 PHE QD 1 23 THR H . . 5.080 4.170 3.855 4.537 . 0 0 "[ . 1 . 2]" 2
7 1 22 PHE HB3 1 23 THR H . . 4.350 2.703 2.149 3.269 . 0 0 "[ . 1 . 2]" 2
8 1 22 PHE HB2 1 23 THR H . . 4.940 3.669 3.191 4.090 . 0 0 "[ . 1 . 2]" 2
9 1 28 LEU HG 1 32 GLN H . . 4.750 4.149 3.731 4.484 . 0 0 "[ . 1 . 2]" 2
10 1 32 GLN H 1 34 ILE H . . 4.930 4.470 4.070 4.731 . 0 0 "[ . 1 . 2]" 2
11 1 31 HIS HD2 1 32 GLN H . . 4.100 3.377 2.960 3.784 . 0 0 "[ . 1 . 2]" 2
12 1 29 HIS HA 1 32 GLN H . . 4.100 3.756 3.435 3.970 . 0 0 "[ . 1 . 2]" 2
13 1 28 LEU HA 1 32 GLN H . . 4.330 4.018 3.763 4.306 . 0 0 "[ . 1 . 2]" 2
14 1 31 HIS HB3 1 32 GLN H . . 3.430 2.642 2.455 2.785 . 0 0 "[ . 1 . 2]" 2
15 1 32 GLN H 1 32 GLN HG3 . . 3.160 2.234 1.993 2.407 . 0 0 "[ . 1 . 2]" 2
16 1 32 GLN H 1 32 GLN HB2 . . 3.240 2.549 2.472 2.633 . 0 0 "[ . 1 . 2]" 2
17 1 10 GLU HG2 1 11 LYS H . . 5.500 4.221 2.185 5.558 0.058 14 0 "[ . 1 . 2]" 2
18 1 10 GLU HG3 1 11 LYS H . . 5.500 4.252 2.355 5.447 . 0 0 "[ . 1 . 2]" 2
19 1 32 GLN H 1 32 GLN HB3 . . 3.620 3.601 3.587 3.613 . 0 0 "[ . 1 . 2]" 2
20 1 23 THR H 1 23 THR MG . . 4.450 2.786 1.991 3.183 . 0 0 "[ . 1 . 2]" 2
21 1 28 LEU MD1 1 32 GLN H . . 4.400 4.064 3.778 4.377 . 0 0 "[ . 1 . 2]" 2
22 1 10 GLU HA 1 11 LYS H . . 3.070 2.385 2.138 3.114 0.044 14 0 "[ . 1 . 2]" 2
23 1 11 LYS H 1 12 PRO HD2 . . 5.380 4.781 4.719 4.838 . 0 0 "[ . 1 . 2]" 2
24 1 11 LYS H 1 21 SER QB . . 5.500 4.284 3.502 5.503 0.003 13 0 "[ . 1 . 2]" 2
25 1 10 GLU HB3 1 11 LYS H . . 4.510 3.885 2.542 4.485 . 0 0 "[ . 1 . 2]" 2
26 1 10 GLU HB2 1 11 LYS H . . 4.510 4.180 2.876 4.510 0.000 17 0 "[ . 1 . 2]" 2
27 1 11 LYS H 1 11 LYS HG2 . . 4.940 3.937 2.121 4.769 . 0 0 "[ . 1 . 2]" 2
28 1 11 LYS H 1 11 LYS HG3 . . 4.940 3.877 3.313 4.455 . 0 0 "[ . 1 . 2]" 2
29 1 28 LEU H 1 29 HIS H . . 3.270 2.806 2.685 2.961 . 0 0 "[ . 1 . 2]" 2
30 1 25 LYS HA 1 28 LEU H . . 3.750 3.612 3.420 3.738 . 0 0 "[ . 1 . 2]" 2
31 1 19 GLY H 1 20 LYS HB2 . . 4.860 3.786 3.660 3.927 . 0 0 "[ . 1 . 2]" 2
32 1 17 ILE MG 1 19 GLY H . . 4.910 4.873 4.752 4.916 0.006 17 0 "[ . 1 . 2]" 2
33 1 15 CYS H 1 19 GLY H . . 4.650 4.529 4.186 4.659 0.009 10 0 "[ . 1 . 2]" 2
34 1 19 GLY H 1 20 LYS H . . 3.360 1.997 1.799 2.183 . 0 0 "[ . 1 . 2]" 2
35 1 24 LYS H 1 28 LEU H . . 5.140 4.307 3.877 4.693 . 0 0 "[ . 1 . 2]" 2
36 1 28 LEU H 1 31 HIS H . . 5.500 4.650 4.501 4.821 . 0 0 "[ . 1 . 2]" 2
37 1 28 LEU H 1 30 VAL H . . 4.590 4.324 4.131 4.487 . 0 0 "[ . 1 . 2]" 2
38 1 22 PHE QD 1 28 LEU H . . 4.410 4.065 3.821 4.252 . 0 0 "[ . 1 . 2]" 2
39 1 27 GLN H 1 28 LEU H . . 3.150 2.852 2.719 2.988 . 0 0 "[ . 1 . 2]" 2
40 1 28 LEU H 1 29 HIS HA . . 5.500 5.369 5.276 5.491 . 0 0 "[ . 1 . 2]" 2
41 1 19 GLY H 1 19 GLY HA2 . . 2.870 2.497 2.435 2.574 . 0 0 "[ . 1 . 2]" 2
42 1 22 PHE HB3 1 28 LEU H . . 4.270 3.565 3.294 3.848 . 0 0 "[ . 1 . 2]" 2
43 1 15 CYS HB3 1 19 GLY H . . 3.590 2.530 2.044 2.717 . 0 0 "[ . 1 . 2]" 2
44 1 28 LEU H 1 29 HIS QB . . 4.980 4.614 4.448 4.844 . 0 0 "[ . 1 . 2]" 2
45 1 28 LEU H 1 31 HIS HB3 . . 5.420 4.735 4.481 4.957 . 0 0 "[ . 1 . 2]" 2
46 1 15 CYS HB2 1 19 GLY H . . 4.410 4.216 3.740 4.415 0.005 12 0 "[ . 1 . 2]" 2
47 1 18 CYS HB3 1 19 GLY H . . 4.640 3.902 3.861 3.944 . 0 0 "[ . 1 . 2]" 2
48 1 22 PHE HB2 1 28 LEU H . . 4.280 3.270 3.086 3.536 . 0 0 "[ . 1 . 2]" 2
49 1 27 GLN HB2 1 28 LEU H . . 3.540 2.478 2.229 2.743 . 0 0 "[ . 1 . 2]" 2
50 1 28 LEU H 1 28 LEU HB3 . . 3.040 2.472 2.341 2.582 . 0 0 "[ . 1 . 2]" 2
51 1 14 GLU HG2 1 19 GLY H . . 5.410 5.140 4.741 5.405 . 0 0 "[ . 1 . 2]" 2
52 1 24 LYS HB2 1 28 LEU H . . 5.130 4.721 4.409 5.090 . 0 0 "[ . 1 . 2]" 2
53 1 28 LEU H 1 28 LEU HG . . 5.400 4.453 4.370 4.511 . 0 0 "[ . 1 . 2]" 2
54 1 28 LEU H 1 28 LEU HB2 . . 3.270 2.539 2.432 2.678 . 0 0 "[ . 1 . 2]" 2
55 1 17 ILE HB 1 19 GLY H . . 4.730 4.309 4.166 4.487 . 0 0 "[ . 1 . 2]" 2
56 1 28 LEU H 1 28 LEU MD1 . . 4.610 4.098 4.008 4.239 . 0 0 "[ . 1 . 2]" 2
57 1 28 LEU H 1 28 LEU MD2 . . 4.970 4.199 4.090 4.244 . 0 0 "[ . 1 . 2]" 2
58 1 35 HIS HB3 1 36 THR H . . 4.730 3.940 3.011 4.547 . 0 0 "[ . 1 . 2]" 2
59 1 35 HIS H 1 36 THR H . . 3.740 2.801 2.346 3.249 . 0 0 "[ . 1 . 2]" 2
60 1 36 THR H 1 36 THR HB . . 4.130 2.891 2.466 3.748 . 0 0 "[ . 1 . 2]" 2
61 1 33 GLN HA 1 36 THR H . . 4.740 3.841 3.040 4.733 . 0 0 "[ . 1 . 2]" 2
62 1 35 HIS HB2 1 36 THR H . . 4.730 3.232 1.963 4.277 . 0 0 "[ . 1 . 2]" 2
63 1 36 THR H 1 36 THR MG . . 4.060 2.373 1.834 3.882 . 0 0 "[ . 1 . 2]" 2
64 1 38 GLU H 1 38 GLU HG2 . . 5.320 4.302 2.135 5.232 . 0 0 "[ . 1 . 2]" 2
65 1 38 GLU H 1 38 GLU HG3 . . 5.320 4.044 2.345 4.914 . 0 0 "[ . 1 . 2]" 2
66 1 10 GLU H 1 10 GLU HG2 . . 5.500 4.306 2.342 4.960 . 0 0 "[ . 1 . 2]" 2
67 1 10 GLU H 1 10 GLU HG3 . . 5.500 4.081 2.498 4.897 . 0 0 "[ . 1 . 2]" 2
68 1 32 GLN HE22 1 32 GLN HG3 . . 4.080 3.642 3.438 3.875 . 0 0 "[ . 1 . 2]" 2
69 1 28 LEU MD2 1 32 GLN HE21 . . 4.700 3.174 2.358 4.110 . 0 0 "[ . 1 . 2]" 2
70 1 28 LEU MD2 1 32 GLN HE22 . . 4.700 3.730 2.612 4.357 . 0 0 "[ . 1 . 2]" 2
71 1 29 HIS H 1 31 HIS H . . 4.700 4.115 3.869 4.291 . 0 0 "[ . 1 . 2]" 2
72 1 31 HIS H 1 33 GLN H . . 4.810 4.120 3.857 4.267 . 0 0 "[ . 1 . 2]" 2
73 1 31 HIS H 1 32 GLN H . . 3.400 2.717 2.307 2.924 . 0 0 "[ . 1 . 2]" 2
74 1 22 PHE HZ 1 31 HIS H . . 5.500 5.207 5.060 5.489 . 0 0 "[ . 1 . 2]" 2
75 1 26 SER QB 1 27 GLN H . . 4.430 2.541 2.297 3.368 . 0 0 "[ . 1 . 2]" 2
76 1 22 PHE HB3 1 27 GLN H . . 4.890 4.612 4.255 4.857 . 0 0 "[ . 1 . 2]" 2
77 1 28 LEU HA 1 31 HIS H . . 3.820 3.367 3.229 3.472 . 0 0 "[ . 1 . 2]" 2
78 1 31 HIS H 1 31 HIS HB3 . . 2.970 2.284 2.224 2.387 . 0 0 "[ . 1 . 2]" 2
79 1 25 LYS HA 1 27 GLN H . . 4.730 4.512 4.260 4.688 . 0 0 "[ . 1 . 2]" 2
80 1 31 HIS H 1 31 HIS HB2 . . 3.100 2.843 2.682 2.964 . 0 0 "[ . 1 . 2]" 2
81 1 27 GLN H 1 27 GLN HB2 . . 3.190 2.448 2.270 2.551 . 0 0 "[ . 1 . 2]" 2
82 1 27 GLN H 1 27 GLN HG3 . . 4.150 3.418 2.200 3.883 . 0 0 "[ . 1 . 2]" 2
83 1 24 LYS HB3 1 27 GLN H . . 3.360 2.664 2.275 3.202 . 0 0 "[ . 1 . 2]" 2
84 1 30 VAL HB 1 31 HIS H . . 3.330 2.761 2.519 3.280 . 0 0 "[ . 1 . 2]" 2
85 1 24 LYS HB2 1 27 GLN H . . 3.400 3.029 2.600 3.312 . 0 0 "[ . 1 . 2]" 2
86 1 30 VAL MG2 1 31 HIS H . . 4.090 3.895 3.828 4.090 0.000 11 0 "[ . 1 . 2]" 2
87 1 30 VAL MG1 1 31 HIS H . . 3.880 3.572 3.285 3.885 0.005 20 0 "[ . 1 . 2]" 2
88 1 28 LEU HG 1 31 HIS H . . 5.500 5.054 4.549 5.356 . 0 0 "[ . 1 . 2]" 2
89 1 13 TYR QD 1 25 LYS H . . 4.990 4.044 3.337 4.568 . 0 0 "[ . 1 . 2]" 2
90 1 13 TYR QE 1 25 LYS H . . 4.510 2.987 2.570 3.563 . 0 0 "[ . 1 . 2]" 2
91 1 24 LYS HB3 1 25 LYS H . . 4.380 3.505 3.234 3.750 . 0 0 "[ . 1 . 2]" 2
92 1 24 LYS HB2 1 25 LYS H . . 5.120 4.412 4.121 4.539 . 0 0 "[ . 1 . 2]" 2
93 1 24 LYS QG 1 25 LYS H . . 5.440 4.128 3.700 4.642 . 0 0 "[ . 1 . 2]" 2
94 1 25 LYS H 1 25 LYS HB2 . . 4.000 2.419 2.229 3.538 . 0 0 "[ . 1 . 2]" 2
95 1 25 LYS H 1 25 LYS HB3 . . 4.000 2.985 2.258 3.601 . 0 0 "[ . 1 . 2]" 2
96 1 25 LYS H 1 25 LYS HG2 . . 5.450 4.051 2.684 4.658 . 0 0 "[ . 1 . 2]" 2
97 1 25 LYS H 1 25 LYS HG3 . . 5.450 3.899 2.059 4.519 . 0 0 "[ . 1 . 2]" 2
98 1 13 TYR H 1 22 PHE H . . 3.900 3.771 3.409 3.901 0.001 5 0 "[ . 1 . 2]" 2
99 1 13 TYR H 1 13 TYR QD . . 3.420 2.682 2.443 3.002 . 0 0 "[ . 1 . 2]" 2
100 1 13 TYR H 1 13 TYR QE . . 4.880 4.416 4.190 4.704 . 0 0 "[ . 1 . 2]" 2
101 1 13 TYR H 1 21 SER HA . . 5.500 5.263 4.965 5.469 . 0 0 "[ . 1 . 2]" 2
102 1 12 PRO HD2 1 13 TYR H . . 3.640 2.698 2.653 2.761 . 0 0 "[ . 1 . 2]" 2
103 1 13 TYR H 1 13 TYR HB3 . . 3.910 3.782 3.697 3.872 . 0 0 "[ . 1 . 2]" 2
104 1 13 TYR H 1 13 TYR HB2 . . 3.260 2.786 2.677 2.896 . 0 0 "[ . 1 . 2]" 2
105 1 13 TYR H 1 22 PHE HB2 . . 5.130 4.949 4.654 5.151 0.021 12 0 "[ . 1 . 2]" 2
106 1 12 PRO HB3 1 13 TYR H . . 4.340 4.060 3.883 4.326 . 0 0 "[ . 1 . 2]" 2
107 1 12 PRO HG2 1 13 TYR H . . 4.710 2.234 1.911 2.811 . 0 0 "[ . 1 . 2]" 2
108 1 12 PRO HG3 1 13 TYR H . . 4.710 3.780 3.537 4.210 . 0 0 "[ . 1 . 2]" 2
109 1 12 PRO HB2 1 13 TYR H . . 4.340 3.194 2.887 3.652 . 0 0 "[ . 1 . 2]" 2
110 1 13 TYR H 1 28 LEU MD2 . . 5.420 5.266 4.991 5.421 0.001 15 0 "[ . 1 . 2]" 2
111 1 14 GLU H 1 15 CYS H . . 4.630 4.292 4.034 4.452 . 0 0 "[ . 1 . 2]" 2
112 1 15 CYS H 1 20 LYS H . . 4.340 3.519 2.895 4.320 . 0 0 "[ . 1 . 2]" 2
113 1 15 CYS H 1 22 PHE QD . . 4.530 3.969 3.582 4.264 . 0 0 "[ . 1 . 2]" 2
114 1 15 CYS H 1 22 PHE QE . . 4.350 3.752 3.110 4.205 . 0 0 "[ . 1 . 2]" 2
115 1 15 CYS H 1 21 SER HA . . 3.710 3.143 2.918 3.332 . 0 0 "[ . 1 . 2]" 2
116 1 13 TYR H 1 23 THR HA . . 4.480 3.709 3.425 4.213 . 0 0 "[ . 1 . 2]" 2
117 1 15 CYS H 1 21 SER QB . . 4.620 4.471 4.099 4.623 0.003 13 0 "[ . 1 . 2]" 2
118 1 15 CYS H 1 15 CYS HB3 . . 3.130 2.541 2.397 2.650 . 0 0 "[ . 1 . 2]" 2
119 1 15 CYS H 1 15 CYS HB2 . . 3.220 2.607 2.494 2.730 . 0 0 "[ . 1 . 2]" 2
120 1 14 GLU HG2 1 15 CYS H . . 4.020 2.597 1.982 3.148 . 0 0 "[ . 1 . 2]" 2
121 1 14 GLU QB 1 15 CYS H . . 3.770 3.626 3.434 3.784 0.014 15 0 "[ . 1 . 2]" 2
122 1 15 CYS H 1 28 LEU MD1 . . 3.910 3.251 2.926 3.603 . 0 0 "[ . 1 . 2]" 2
123 1 29 HIS HD2 1 30 VAL H . . 5.500 5.207 4.927 5.454 . 0 0 "[ . 1 . 2]" 2
124 1 30 VAL H 1 32 GLN H . . 4.650 4.348 4.174 4.569 . 0 0 "[ . 1 . 2]" 2
125 1 30 VAL H 1 31 HIS H . . 3.490 2.611 2.487 2.726 . 0 0 "[ . 1 . 2]" 2
126 1 13 TYR QD 1 22 PHE H . . 4.980 4.243 3.903 4.479 . 0 0 "[ . 1 . 2]" 2
127 1 27 GLN HA 1 30 VAL H . . 3.960 3.789 3.595 3.951 . 0 0 "[ . 1 . 2]" 2
128 1 29 HIS QB 1 30 VAL H . . 3.200 2.462 2.312 2.619 . 0 0 "[ . 1 . 2]" 2
129 1 30 VAL H 1 31 HIS HB2 . . 5.500 5.279 4.984 5.482 . 0 0 "[ . 1 . 2]" 2
130 1 30 VAL H 1 32 GLN HG3 . . 5.500 5.254 4.953 5.468 . 0 0 "[ . 1 . 2]" 2
131 1 30 VAL H 1 30 VAL HB . . 3.000 2.518 2.459 2.589 . 0 0 "[ . 1 . 2]" 2
132 1 30 VAL H 1 30 VAL MG2 . . 3.040 2.264 2.081 2.410 . 0 0 "[ . 1 . 2]" 2
133 1 30 VAL H 1 30 VAL MG1 . . 3.790 3.763 3.753 3.769 . 0 0 "[ . 1 . 2]" 2
134 1 15 CYS H 1 22 PHE H . . 4.870 4.783 4.528 4.870 . 0 0 "[ . 1 . 2]" 2
135 1 29 HIS H 1 30 VAL H . . 3.490 2.906 2.800 3.004 . 0 0 "[ . 1 . 2]" 2
136 1 22 PHE H 1 22 PHE QD . . 3.260 2.585 2.275 2.817 . 0 0 "[ . 1 . 2]" 2
137 1 22 PHE H 1 22 PHE QE . . 4.810 4.640 4.388 4.809 . 0 0 "[ . 1 . 2]" 2
138 1 29 HIS H 1 29 HIS HD2 . . 4.420 3.099 2.313 4.097 . 0 0 "[ . 1 . 2]" 2
139 1 27 GLN H 1 29 HIS H . . 4.500 4.400 4.251 4.494 . 0 0 "[ . 1 . 2]" 2
140 1 21 SER HA 1 22 PHE H . . 2.870 2.219 2.174 2.308 . 0 0 "[ . 1 . 2]" 2
141 1 26 SER HA 1 29 HIS H . . 3.930 3.629 3.433 3.842 . 0 0 "[ . 1 . 2]" 2
142 1 21 SER QB 1 22 PHE H . . 3.110 2.894 2.624 3.102 . 0 0 "[ . 1 . 2]" 2
143 1 29 HIS H 1 29 HIS QB . . 2.950 2.373 2.209 2.583 . 0 0 "[ . 1 . 2]" 2
144 1 13 TYR HB3 1 22 PHE H . . 4.440 4.290 3.907 4.462 0.022 12 0 "[ . 1 . 2]" 2
145 1 25 LYS HA 1 29 HIS H . . 4.440 4.127 3.846 4.423 . 0 0 "[ . 1 . 2]" 2
146 1 13 TYR HB2 1 22 PHE H . . 4.060 2.933 2.576 3.161 . 0 0 "[ . 1 . 2]" 2
147 1 22 PHE H 1 22 PHE HB2 . . 3.460 2.846 2.736 2.997 . 0 0 "[ . 1 . 2]" 2
148 1 14 GLU HG3 1 22 PHE H . . 5.500 5.143 4.669 5.507 0.007 13 0 "[ . 1 . 2]" 2
149 1 28 LEU HB3 1 29 HIS H . . 3.380 2.370 2.268 2.535 . 0 0 "[ . 1 . 2]" 2
150 1 28 LEU HG 1 29 HIS H . . 4.150 3.521 3.301 3.691 . 0 0 "[ . 1 . 2]" 2
151 1 22 PHE H 1 23 THR MG . . 5.000 4.782 4.442 4.961 . 0 0 "[ . 1 . 2]" 2
152 1 22 PHE H 1 28 LEU HB2 . . 4.890 4.463 4.077 4.758 . 0 0 "[ . 1 . 2]" 2
153 1 28 LEU HB2 1 29 HIS H . . 3.940 3.777 3.692 3.902 . 0 0 "[ . 1 . 2]" 2
154 1 22 PHE H 1 28 LEU MD1 . . 4.630 3.959 3.590 4.271 . 0 0 "[ . 1 . 2]" 2
155 1 28 LEU MD2 1 29 HIS H . . 4.080 3.840 3.569 4.006 . 0 0 "[ . 1 . 2]" 2
156 1 35 HIS H 1 36 THR HA . . 5.500 5.039 4.617 5.350 . 0 0 "[ . 1 . 2]" 2
157 1 35 HIS H 1 36 THR HB . . 5.500 4.986 4.480 5.499 . 0 0 "[ . 1 . 2]" 2
158 1 34 ILE H 1 35 HIS H . . 3.100 2.785 2.619 3.063 . 0 0 "[ . 1 . 2]" 2
159 1 35 HIS H 1 35 HIS HD2 . . 4.000 3.366 2.907 3.716 . 0 0 "[ . 1 . 2]" 2
160 1 32 GLN HA 1 35 HIS H . . 3.940 3.672 3.474 3.943 0.003 20 0 "[ . 1 . 2]" 2
161 1 35 HIS H 1 35 HIS HB2 . . 3.790 2.596 2.410 2.852 . 0 0 "[ . 1 . 2]" 2
162 1 35 HIS H 1 35 HIS HB3 . . 3.790 3.661 3.600 3.807 0.017 19 0 "[ . 1 . 2]" 2
163 1 34 ILE HB 1 35 HIS H . . 4.010 3.917 3.693 4.046 0.036 20 0 "[ . 1 . 2]" 2
164 1 35 HIS H 1 36 THR MG . . 4.970 4.004 3.082 5.034 0.064 20 0 "[ . 1 . 2]" 2
165 1 34 ILE HG12 1 35 HIS H . . 4.700 4.423 4.019 4.715 0.015 19 0 "[ . 1 . 2]" 2
166 1 34 ILE MG 1 35 HIS H . . 3.960 2.102 1.849 2.571 . 0 0 "[ . 1 . 2]" 2
167 1 32 GLN H 1 33 GLN H . . 3.340 2.844 2.682 2.950 . 0 0 "[ . 1 . 2]" 2
168 1 33 GLN H 1 34 ILE H . . 3.280 2.764 2.439 2.927 . 0 0 "[ . 1 . 2]" 2
169 1 30 VAL HA 1 33 GLN H . . 4.080 3.734 3.588 3.860 . 0 0 "[ . 1 . 2]" 2
170 1 31 HIS HB3 1 33 GLN H . . 5.000 4.950 4.847 5.003 0.003 5 0 "[ . 1 . 2]" 2
171 1 32 GLN HG3 1 33 GLN H . . 4.640 4.448 4.339 4.572 . 0 0 "[ . 1 . 2]" 2
172 1 33 GLN H 1 33 GLN HG2 . . 3.500 2.729 1.955 3.244 . 0 0 "[ . 1 . 2]" 2
173 1 33 GLN H 1 33 GLN HG3 . . 3.500 2.553 2.057 3.493 . 0 0 "[ . 1 . 2]" 2
174 1 33 GLN H 1 34 ILE HB . . 5.150 4.879 4.445 5.114 . 0 0 "[ . 1 . 2]" 2
175 1 30 VAL MG1 1 33 GLN H . . 4.680 4.307 3.967 4.685 0.005 20 0 "[ . 1 . 2]" 2
176 1 33 GLN H 1 34 ILE MG . . 4.570 4.275 4.097 4.455 . 0 0 "[ . 1 . 2]" 2
177 1 23 THR H 1 24 LYS H . . 3.890 2.356 1.892 2.726 . 0 0 "[ . 1 . 2]" 2
178 1 13 TYR QD 1 24 LYS H . . 4.220 3.150 2.455 3.839 . 0 0 "[ . 1 . 2]" 2
179 1 23 THR HA 1 24 LYS H . . 3.380 3.214 2.993 3.391 0.011 12 0 "[ . 1 . 2]" 2
180 1 22 PHE HB3 1 24 LYS H . . 3.420 2.663 2.484 2.804 . 0 0 "[ . 1 . 2]" 2
181 1 22 PHE HB2 1 24 LYS H . . 3.850 3.193 2.817 3.549 . 0 0 "[ . 1 . 2]" 2
182 1 24 LYS H 1 27 GLN HB2 . . 3.630 3.031 2.746 3.478 . 0 0 "[ . 1 . 2]" 2
183 1 24 LYS H 1 27 GLN HG3 . . 4.980 3.720 3.253 4.214 . 0 0 "[ . 1 . 2]" 2
184 1 24 LYS H 1 24 LYS HB3 . . 3.840 3.721 3.611 3.809 . 0 0 "[ . 1 . 2]" 2
185 1 24 LYS H 1 24 LYS HB2 . . 3.220 2.652 2.462 2.869 . 0 0 "[ . 1 . 2]" 2
186 1 24 LYS H 1 27 GLN H . . 4.470 4.300 4.106 4.466 . 0 0 "[ . 1 . 2]" 2
187 1 33 GLN HB3 1 34 ILE H . . 4.210 3.720 3.349 4.226 0.016 20 0 "[ . 1 . 2]" 2
188 1 34 ILE H 1 34 ILE HB . . 3.260 2.332 2.253 2.374 . 0 0 "[ . 1 . 2]" 2
189 1 34 ILE H 1 34 ILE MG . . 3.240 2.540 2.425 2.747 . 0 0 "[ . 1 . 2]" 2
190 1 31 HIS HA 1 34 ILE H . . 4.500 3.493 3.249 3.643 . 0 0 "[ . 1 . 2]" 2
191 1 32 GLN HA 1 34 ILE H . . 4.410 4.116 3.766 4.409 . 0 0 "[ . 1 . 2]" 2
192 1 13 TYR H 1 14 GLU H . . 4.530 4.384 4.115 4.536 0.006 7 0 "[ . 1 . 2]" 2
193 1 14 GLU H 1 21 SER QB . . 5.490 5.391 5.038 5.498 0.008 10 0 "[ . 1 . 2]" 2
194 1 13 TYR HB2 1 14 GLU H . . 4.430 3.934 3.506 4.286 . 0 0 "[ . 1 . 2]" 2
195 1 14 GLU H 1 14 GLU HG3 . . 5.000 4.814 4.655 4.957 . 0 0 "[ . 1 . 2]" 2
196 1 13 TYR QD 1 14 GLU H . . 4.790 4.431 4.144 4.645 . 0 0 "[ . 1 . 2]" 2
197 1 14 GLU H 1 21 SER HA . . 4.970 4.714 4.515 4.892 . 0 0 "[ . 1 . 2]" 2
198 1 13 TYR HA 1 14 GLU H . . 2.770 2.195 2.139 2.351 . 0 0 "[ . 1 . 2]" 2
199 1 13 TYR HB3 1 14 GLU H . . 3.980 3.199 2.630 3.723 . 0 0 "[ . 1 . 2]" 2
200 1 14 GLU H 1 14 GLU QB . . 3.110 2.673 2.500 2.888 . 0 0 "[ . 1 . 2]" 2
201 1 14 GLU H 1 28 LEU MD2 . . 3.930 3.315 2.640 3.829 . 0 0 "[ . 1 . 2]" 2
202 1 17 ILE H 1 18 CYS H . . 3.120 2.573 2.293 2.915 . 0 0 "[ . 1 . 2]" 2
203 1 18 CYS H 1 19 GLY H . . 2.910 2.221 2.138 2.297 . 0 0 "[ . 1 . 2]" 2
204 1 18 CYS H 1 19 GLY HA3 . . 5.080 4.859 4.803 4.933 . 0 0 "[ . 1 . 2]" 2
205 1 15 CYS HB3 1 18 CYS H . . 3.660 3.423 3.061 3.659 . 0 0 "[ . 1 . 2]" 2
206 1 18 CYS H 1 18 CYS HB3 . . 3.580 2.949 2.830 3.044 . 0 0 "[ . 1 . 2]" 2
207 1 17 ILE HG13 1 18 CYS H . . 4.290 4.180 4.017 4.289 . 0 0 "[ . 1 . 2]" 2
208 1 17 ILE HB 1 18 CYS H . . 3.110 2.209 2.060 2.345 . 0 0 "[ . 1 . 2]" 2
209 1 17 ILE MD 1 18 CYS H . . 4.490 4.129 4.011 4.295 . 0 0 "[ . 1 . 2]" 2
210 1 17 ILE MG 1 18 CYS H . . 3.610 3.012 2.907 3.122 . 0 0 "[ . 1 . 2]" 2
211 1 17 ILE H 1 19 GLY H . . 4.110 3.644 3.219 4.096 . 0 0 "[ . 1 . 2]" 2
212 1 16 SER QB 1 17 ILE H . . 4.320 3.481 2.791 4.004 . 0 0 "[ . 1 . 2]" 2
213 1 15 CYS HB3 1 17 ILE H . . 4.570 3.739 3.224 4.419 . 0 0 "[ . 1 . 2]" 2
214 1 39 LYS H 1 39 LYS QG . . 4.550 3.191 2.019 4.154 . 0 0 "[ . 1 . 2]" 2
215 1 17 ILE H 1 17 ILE HG13 . . 3.350 2.497 2.090 2.748 . 0 0 "[ . 1 . 2]" 2
216 1 17 ILE H 1 17 ILE HB . . 2.960 2.552 2.439 2.694 . 0 0 "[ . 1 . 2]" 2
217 1 17 ILE H 1 17 ILE MD . . 3.850 3.579 3.133 3.853 0.003 17 0 "[ . 1 . 2]" 2
218 1 17 ILE H 1 17 ILE MG . . 3.960 3.800 3.752 3.878 . 0 0 "[ . 1 . 2]" 2
219 1 38 GLU HA 1 39 LYS H . . 3.190 2.369 2.138 2.796 . 0 0 "[ . 1 . 2]" 2
220 1 15 CYS HB2 1 17 ILE H . . 4.820 4.504 4.294 4.781 . 0 0 "[ . 1 . 2]" 2
221 1 21 SER H 1 22 PHE H . . 4.710 4.331 4.259 4.394 . 0 0 "[ . 1 . 2]" 2
222 1 20 LYS HA 1 21 SER H . . 2.680 2.509 2.316 2.655 . 0 0 "[ . 1 . 2]" 2
223 1 21 SER H 1 21 SER QB . . 3.290 3.051 2.788 3.209 . 0 0 "[ . 1 . 2]" 2
224 1 20 LYS HB2 1 21 SER H . . 4.060 3.686 3.406 4.036 . 0 0 "[ . 1 . 2]" 2
225 1 20 LYS HB3 1 21 SER H . . 3.520 2.249 1.921 2.736 . 0 0 "[ . 1 . 2]" 2
226 1 33 GLN HB2 1 34 ILE H . . 4.210 2.865 2.429 4.085 . 0 0 "[ . 1 . 2]" 2
227 1 23 THR HB 1 24 LYS H . . 4.420 4.242 4.067 4.394 . 0 0 "[ . 1 . 2]" 2
228 1 12 PRO HD2 1 23 THR HB . . 4.710 4.395 3.708 4.717 0.007 12 0 "[ . 1 . 2]" 2
229 1 23 THR HB 1 24 LYS QG . . 4.400 3.893 3.583 4.397 . 0 0 "[ . 1 . 2]" 2
230 1 14 GLU HG2 1 19 GLY HA2 . . 4.490 3.752 3.317 4.120 . 0 0 "[ . 1 . 2]" 2
231 1 14 GLU H 1 28 LEU MD1 . . 5.070 3.723 3.140 4.278 . 0 0 "[ . 1 . 2]" 2
232 1 22 PHE QE 1 28 LEU MD1 . . 3.700 2.537 2.134 2.881 . 0 0 "[ . 1 . 2]" 2
233 1 15 CYS HA 1 28 LEU MD1 . . 3.410 2.627 2.062 3.111 . 0 0 "[ . 1 . 2]" 2
234 1 15 CYS HB3 1 28 LEU MD1 . . 4.070 3.877 3.505 4.071 0.001 5 0 "[ . 1 . 2]" 2
235 1 15 CYS HB2 1 28 LEU MD1 . . 3.280 2.519 2.138 2.710 . 0 0 "[ . 1 . 2]" 2
236 1 28 LEU HB2 1 28 LEU MD1 . . 3.610 2.262 2.091 2.399 . 0 0 "[ . 1 . 2]" 2
237 1 27 GLN HA 1 30 VAL MG2 . . 3.730 3.364 3.005 3.702 . 0 0 "[ . 1 . 2]" 2
238 1 30 VAL HA 1 30 VAL MG2 . . 3.100 2.336 2.216 2.429 . 0 0 "[ . 1 . 2]" 2
239 1 29 HIS QB 1 30 VAL MG2 . . 4.070 3.071 2.951 3.205 . 0 0 "[ . 1 . 2]" 2
240 1 23 THR MG 1 24 LYS H . . 4.630 4.237 3.931 4.413 . 0 0 "[ . 1 . 2]" 2
241 1 23 THR HA 1 23 THR MG . . 3.330 2.278 2.086 2.445 . 0 0 "[ . 1 . 2]" 2
242 1 12 PRO HD2 1 23 THR MG . . 4.580 2.779 2.054 3.722 . 0 0 "[ . 1 . 2]" 2
243 1 25 LYS QE 1 29 HIS HE1 . . 5.070 4.009 2.460 5.054 . 0 0 "[ . 1 . 2]" 2
244 1 25 LYS QD 1 29 HIS HE1 . . 4.700 3.544 2.164 4.618 . 0 0 "[ . 1 . 2]" 2
245 1 33 GLN HA 1 36 THR MG . . 4.240 2.827 1.859 4.150 . 0 0 "[ . 1 . 2]" 2
246 1 42 GLY HA3 1 43 PRO QD . . 3.790 2.645 1.985 3.459 . 0 0 "[ . 1 . 2]" 2
247 1 27 GLN HA 1 30 VAL MG1 . . 4.610 4.415 4.160 4.604 . 0 0 "[ . 1 . 2]" 2
248 1 29 HIS QB 1 30 VAL MG1 . . 5.360 5.005 4.947 5.057 . 0 0 "[ . 1 . 2]" 2
249 1 30 VAL MG1 1 31 HIS HB3 . . 5.500 5.197 4.961 5.393 . 0 0 "[ . 1 . 2]" 2
250 1 13 TYR HB2 1 22 PHE HB2 . . 4.080 2.729 2.385 3.043 . 0 0 "[ . 1 . 2]" 2
251 1 22 PHE HB3 1 27 GLN HB2 . . 3.750 2.291 2.017 2.531 . 0 0 "[ . 1 . 2]" 2
252 1 22 PHE HB2 1 27 GLN HB2 . . 4.200 3.283 2.978 3.655 . 0 0 "[ . 1 . 2]" 2
253 1 22 PHE HB3 1 27 GLN HB3 . . 3.950 2.800 2.298 3.345 . 0 0 "[ . 1 . 2]" 2
254 1 22 PHE HB2 1 27 GLN HB3 . . 4.630 4.027 3.465 4.632 0.002 12 0 "[ . 1 . 2]" 2
255 1 22 PHE HB2 1 28 LEU HB3 . . 4.920 4.077 3.674 4.377 . 0 0 "[ . 1 . 2]" 2
256 1 22 PHE HB3 1 24 LYS HB2 . . 4.820 4.067 3.817 4.269 . 0 0 "[ . 1 . 2]" 2
257 1 22 PHE HB3 1 28 LEU HB2 . . 4.550 3.967 3.551 4.267 . 0 0 "[ . 1 . 2]" 2
258 1 22 PHE HB2 1 28 LEU HB2 . . 4.290 2.573 2.170 2.804 . 0 0 "[ . 1 . 2]" 2
259 1 22 PHE HB2 1 28 LEU MD1 . . 4.800 3.549 3.127 3.729 . 0 0 "[ . 1 . 2]" 2
260 1 22 PHE HB2 1 28 LEU MD2 . . 5.440 4.304 3.834 4.648 . 0 0 "[ . 1 . 2]" 2
261 1 29 HIS QB 1 30 VAL HA . . 4.730 3.843 3.759 3.907 . 0 0 "[ . 1 . 2]" 2
262 1 30 VAL HA 1 33 GLN HG2 . . 4.350 3.397 2.217 4.197 . 0 0 "[ . 1 . 2]" 2
263 1 30 VAL HA 1 33 GLN HG3 . . 4.350 2.789 2.177 4.056 . 0 0 "[ . 1 . 2]" 2
264 1 30 VAL HA 1 30 VAL MG1 . . 3.310 2.406 2.298 2.483 . 0 0 "[ . 1 . 2]" 2
265 1 21 SER QB 1 22 PHE QD . . 4.710 4.550 4.327 4.710 . 0 0 "[ . 1 . 2]" 2
266 1 20 LYS HA 1 21 SER QB . . 4.350 4.225 4.021 4.351 0.001 7 0 "[ . 1 . 2]" 2
267 1 14 GLU HG3 1 21 SER QB . . 4.030 2.909 2.258 3.690 . 0 0 "[ . 1 . 2]" 2
268 1 14 GLU QB 1 21 SER QB . . 3.930 3.514 3.151 3.843 . 0 0 "[ . 1 . 2]" 2
269 1 11 LYS HB3 1 21 SER QB . . 3.980 2.883 2.596 3.461 . 0 0 "[ . 1 . 2]" 2
270 1 11 LYS QD 1 21 SER QB . . 4.170 3.040 1.920 4.049 . 0 0 "[ . 1 . 2]" 2
271 1 21 SER QB 1 23 THR MG . . 4.930 4.754 4.443 4.927 . 0 0 "[ . 1 . 2]" 2
272 1 13 TYR QE 1 25 LYS QE . . 4.290 3.353 1.975 4.213 . 0 0 "[ . 1 . 2]" 2
273 1 25 LYS HB3 1 25 LYS QE . . 4.480 3.380 2.133 4.396 . 0 0 "[ . 1 . 2]" 2
274 1 12 PRO HD2 1 23 THR HA . . 3.770 2.660 1.997 3.370 . 0 0 "[ . 1 . 2]" 2
275 1 13 TYR HA 1 13 TYR QD . . 3.500 2.919 2.756 3.007 . 0 0 "[ . 1 . 2]" 2
276 1 13 TYR QD 1 23 THR HA . . 4.380 2.643 1.995 3.153 . 0 0 "[ . 1 . 2]" 2
277 1 12 PRO HD2 1 13 TYR QD . . 4.080 3.761 3.291 4.077 . 0 0 "[ . 1 . 2]" 2
278 1 13 TYR QD 1 22 PHE HB2 . . 4.660 3.704 2.885 4.231 . 0 0 "[ . 1 . 2]" 2
279 1 13 TYR QD 1 28 LEU HB3 . . 5.410 4.535 4.183 4.851 . 0 0 "[ . 1 . 2]" 2
280 1 13 TYR QD 1 25 LYS QD . . 5.500 3.849 2.427 5.283 . 0 0 "[ . 1 . 2]" 2
281 1 13 TYR QD 1 28 LEU HB2 . . 4.890 4.364 4.013 4.897 0.007 12 0 "[ . 1 . 2]" 2
282 1 13 TYR QD 1 28 LEU MD2 . . 3.760 3.088 2.531 3.536 . 0 0 "[ . 1 . 2]" 2
283 1 22 PHE QD 1 28 LEU HB3 . . 4.730 4.581 4.413 4.730 . 0 0 "[ . 1 . 2]" 2
284 1 17 ILE HA 1 17 ILE HG13 . . 3.690 2.828 2.638 2.947 . 0 0 "[ . 1 . 2]" 2
285 1 17 ILE HA 1 17 ILE HG12 . . 3.480 2.662 2.545 2.796 . 0 0 "[ . 1 . 2]" 2
286 1 28 LEU HB3 1 28 LEU MD2 . . 3.470 2.187 2.050 2.285 . 0 0 "[ . 1 . 2]" 2
287 1 17 ILE HA 1 17 ILE MG . . 3.160 2.373 2.296 2.468 . 0 0 "[ . 1 . 2]" 2
288 1 12 PRO HA 1 13 TYR QD . . 5.250 5.072 4.932 5.240 . 0 0 "[ . 1 . 2]" 2
289 1 13 TYR HB2 1 28 LEU HB3 . . 4.620 4.343 4.128 4.621 0.001 7 0 "[ . 1 . 2]" 2
290 1 16 SER HA 1 17 ILE HA . . 4.850 4.640 4.461 4.842 . 0 0 "[ . 1 . 2]" 2
291 1 34 ILE HA 1 34 ILE HG12 . . 4.010 3.102 2.773 3.263 . 0 0 "[ . 1 . 2]" 2
292 1 34 ILE HA 1 34 ILE HG13 . . 3.760 2.222 2.146 2.328 . 0 0 "[ . 1 . 2]" 2
293 1 34 ILE HA 1 34 ILE MG . . 3.240 3.179 3.162 3.193 . 0 0 "[ . 1 . 2]" 2
294 1 31 HIS HE1 1 34 ILE MG . . 4.300 2.701 2.390 3.051 . 0 0 "[ . 1 . 2]" 2
295 1 22 PHE QD 1 24 LYS H . . 4.760 4.527 4.415 4.641 . 0 0 "[ . 1 . 2]" 2
296 1 22 PHE QD 1 27 GLN HA . . 5.090 4.461 4.244 4.731 . 0 0 "[ . 1 . 2]" 2
297 1 22 PHE QD 1 31 HIS HB2 . . 4.320 4.296 4.214 4.324 0.004 12 0 "[ . 1 . 2]" 2
298 1 22 PHE QD 1 27 GLN HB2 . . 3.980 3.111 2.620 3.445 . 0 0 "[ . 1 . 2]" 2
299 1 22 PHE QD 1 24 LYS HB2 . . 5.500 5.233 4.919 5.500 . 15 0 "[ . 1 . 2]" 2
300 1 22 PHE QD 1 28 LEU HG . . 5.500 4.776 4.538 4.991 . 0 0 "[ . 1 . 2]" 2
301 1 22 PHE QD 1 28 LEU HB2 . . 3.900 2.972 2.774 3.172 . 0 0 "[ . 1 . 2]" 2
302 1 36 THR HA 1 36 THR MG . . 3.350 3.041 2.157 3.206 . 0 0 "[ . 1 . 2]" 2
303 1 22 PHE QD 1 28 LEU MD1 . . 3.440 2.206 1.983 2.383 . 0 0 "[ . 1 . 2]" 2
304 1 34 ILE HG12 1 34 ILE MG . . 3.500 2.161 2.046 2.297 . 0 0 "[ . 1 . 2]" 2
305 1 17 ILE MG 1 35 HIS HD2 . . 4.670 3.534 3.078 3.871 . 0 0 "[ . 1 . 2]" 2
306 1 17 ILE MG 1 18 CYS HA . . 4.380 3.466 3.332 3.620 . 0 0 "[ . 1 . 2]" 2
307 1 17 ILE MG 1 35 HIS HB2 . . 4.660 3.585 2.907 4.077 . 0 0 "[ . 1 . 2]" 2
308 1 17 ILE MG 1 35 HIS HB3 . . 4.660 2.822 2.268 3.092 . 0 0 "[ . 1 . 2]" 2
309 1 17 ILE HG13 1 17 ILE MG . . 3.620 3.183 3.149 3.198 . 0 0 "[ . 1 . 2]" 2
310 1 13 TYR HB2 1 22 PHE HB3 . . 4.500 4.285 3.922 4.501 0.001 5 0 "[ . 1 . 2]" 2
311 1 13 TYR HB3 1 22 PHE HB2 . . 4.440 3.923 3.423 4.269 . 0 0 "[ . 1 . 2]" 2
312 1 13 TYR HB3 1 28 LEU HB3 . . 4.390 3.710 3.286 4.099 . 0 0 "[ . 1 . 2]" 2
313 1 13 TYR HB2 1 28 LEU HB2 . . 4.350 3.199 2.971 3.459 . 0 0 "[ . 1 . 2]" 2
314 1 13 TYR HB3 1 28 LEU HB2 . . 4.150 3.073 2.598 3.452 . 0 0 "[ . 1 . 2]" 2
315 1 17 ILE HB 1 35 HIS HE1 . . 5.500 3.937 3.504 4.346 . 0 0 "[ . 1 . 2]" 2
316 1 22 PHE QE 1 31 HIS HB3 . . 4.720 3.428 2.952 3.584 . 0 0 "[ . 1 . 2]" 2
317 1 20 LYS HB2 1 22 PHE QE . . 4.460 2.841 2.586 3.322 . 0 0 "[ . 1 . 2]" 2
318 1 34 ILE H 1 34 ILE MD . . 4.430 4.247 4.171 4.344 . 0 0 "[ . 1 . 2]" 2
319 1 31 HIS HA 1 34 ILE MD . . 4.730 4.468 3.640 4.731 0.001 19 0 "[ . 1 . 2]" 2
320 1 34 ILE HA 1 34 ILE MD . . 4.050 3.599 3.512 3.725 . 0 0 "[ . 1 . 2]" 2
321 1 34 ILE HB 1 34 ILE MD . . 3.380 2.267 2.149 2.479 . 0 0 "[ . 1 . 2]" 2
322 1 20 LYS HB3 1 22 PHE QE . . 4.250 2.671 2.147 3.055 . 0 0 "[ . 1 . 2]" 2
323 1 34 ILE MD 1 34 ILE MG . . 3.350 2.300 2.004 2.458 . 0 0 "[ . 1 . 2]" 2
324 1 26 SER HA 1 29 HIS QB . . 3.480 2.654 2.477 3.260 . 0 0 "[ . 1 . 2]" 2
325 1 14 GLU HG3 1 15 CYS H . . 4.570 3.217 2.704 3.562 . 0 0 "[ . 1 . 2]" 2
326 1 14 GLU H 1 14 GLU HG2 . . 4.750 4.550 4.439 4.674 . 0 0 "[ . 1 . 2]" 2
327 1 14 GLU HG3 1 19 GLY HA2 . . 4.720 4.602 4.366 4.720 . 0 0 "[ . 1 . 2]" 2
328 1 14 GLU HG2 1 21 SER QB . . 4.750 4.356 3.893 4.750 0.000 5 0 "[ . 1 . 2]" 2
329 1 25 LYS HA 1 28 LEU HB3 . . 3.550 3.044 2.613 3.290 . 0 0 "[ . 1 . 2]" 2
330 1 25 LYS HA 1 25 LYS QD . . 4.310 3.322 2.234 4.184 . 0 0 "[ . 1 . 2]" 2
331 1 25 LYS HA 1 28 LEU HB2 . . 4.060 3.862 3.441 4.066 0.006 18 0 "[ . 1 . 2]" 2
332 1 31 HIS HD2 1 32 GLN HA . . 3.800 3.415 3.195 3.662 . 0 0 "[ . 1 . 2]" 2
333 1 32 GLN HA 1 35 HIS HD2 . . 3.320 2.130 2.001 2.292 . 0 0 "[ . 1 . 2]" 2
334 1 32 GLN HA 1 32 GLN HG2 . . 3.520 2.452 2.322 2.817 . 0 0 "[ . 1 . 2]" 2
335 1 30 VAL MG1 1 31 HIS HA . . 4.130 3.597 3.277 3.884 . 0 0 "[ . 1 . 2]" 2
336 1 31 HIS HA 1 34 ILE MG . . 4.240 3.661 3.056 4.149 . 0 0 "[ . 1 . 2]" 2
337 1 22 PHE HZ 1 31 HIS HE1 . . 5.070 3.688 3.423 3.969 . 0 0 "[ . 1 . 2]" 2
338 1 29 HIS HA 1 29 HIS HD2 . . 3.970 2.445 2.099 2.974 . 0 0 "[ . 1 . 2]" 2
339 1 22 PHE HZ 1 31 HIS HB3 . . 4.460 3.321 3.039 3.590 . 0 0 "[ . 1 . 2]" 2
340 1 20 LYS HE2 1 22 PHE HZ . . 5.500 4.766 2.680 5.501 0.001 10 0 "[ . 1 . 2]" 2
341 1 20 LYS HE3 1 22 PHE HZ . . 5.500 4.601 3.223 5.402 . 0 0 "[ . 1 . 2]" 2
342 1 22 PHE HZ 1 31 HIS HB2 . . 4.020 2.550 2.185 2.891 . 0 0 "[ . 1 . 2]" 2
343 1 29 HIS HA 1 32 GLN HG3 . . 4.410 2.992 2.650 3.375 . 0 0 "[ . 1 . 2]" 2
344 1 24 LYS HB3 1 27 GLN HB2 . . 5.030 3.773 3.124 4.574 . 0 0 "[ . 1 . 2]" 2
345 1 29 HIS HA 1 32 GLN HB2 . . 4.100 3.409 3.088 3.741 . 0 0 "[ . 1 . 2]" 2
346 1 29 HIS HA 1 32 GLN HB3 . . 5.020 4.841 4.564 5.015 . 0 0 "[ . 1 . 2]" 2
347 1 28 LEU HG 1 29 HIS HA . . 4.550 3.573 3.310 3.763 . 0 0 "[ . 1 . 2]" 2
348 1 20 LYS HD3 1 22 PHE HZ . . 4.680 2.891 2.093 3.680 . 0 0 "[ . 1 . 2]" 2
349 1 20 LYS HB3 1 22 PHE HZ . . 4.250 3.095 2.795 3.470 . 0 0 "[ . 1 . 2]" 2
350 1 22 PHE HZ 1 28 LEU MD1 . . 5.040 4.151 3.493 4.728 . 0 0 "[ . 1 . 2]" 2
351 1 17 ILE MD 1 35 HIS HD2 . . 3.910 2.155 1.878 2.575 . 0 0 "[ . 1 . 2]" 2
352 1 17 ILE HA 1 17 ILE MD . . 3.920 3.864 3.830 3.895 . 0 0 "[ . 1 . 2]" 2
353 1 17 ILE MD 1 35 HIS HB2 . . 3.920 2.764 2.038 3.409 . 0 0 "[ . 1 . 2]" 2
354 1 17 ILE MD 1 35 HIS HB3 . . 3.920 3.033 2.202 3.921 0.001 7 0 "[ . 1 . 2]" 2
355 1 17 ILE MD 1 17 ILE MG . . 3.070 2.094 1.948 2.342 . 0 0 "[ . 1 . 2]" 2
356 1 32 GLN H 1 32 GLN HG2 . . 3.970 3.176 2.827 3.489 . 0 0 "[ . 1 . 2]" 2
357 1 31 HIS HD2 1 32 GLN HG2 . . 4.350 3.467 2.969 3.892 . 0 0 "[ . 1 . 2]" 2
358 1 31 HIS HD2 1 32 GLN HG3 . . 4.280 3.683 3.013 4.120 . 0 0 "[ . 1 . 2]" 2
359 1 32 GLN HA 1 32 GLN HG3 . . 3.970 3.157 2.787 3.369 . 0 0 "[ . 1 . 2]" 2
360 1 28 LEU HG 1 32 GLN HG3 . . 4.400 2.756 2.264 3.168 . 0 0 "[ . 1 . 2]" 2
361 1 28 LEU MD1 1 32 GLN HG2 . . 4.020 3.550 3.077 4.021 0.001 15 0 "[ . 1 . 2]" 2
362 1 28 LEU MD1 1 32 GLN HG3 . . 4.090 3.392 2.902 3.859 . 0 0 "[ . 1 . 2]" 2
363 1 31 HIS HD2 1 35 HIS HD2 . . 4.390 4.148 3.688 4.369 . 0 0 "[ . 1 . 2]" 2
364 1 32 GLN HG2 1 35 HIS HD2 . . 4.280 3.685 3.219 4.184 . 0 0 "[ . 1 . 2]" 2
365 1 32 GLN HB2 1 35 HIS HD2 . . 5.150 4.941 4.506 5.154 0.004 19 0 "[ . 1 . 2]" 2
366 1 32 GLN HB3 1 35 HIS HD2 . . 4.860 3.871 3.215 4.285 . 0 0 "[ . 1 . 2]" 2
367 1 17 ILE HG13 1 35 HIS HD2 . . 5.080 4.656 4.307 5.010 . 0 0 "[ . 1 . 2]" 2
368 1 17 ILE HB 1 35 HIS HD2 . . 4.230 3.498 3.179 3.887 . 0 0 "[ . 1 . 2]" 2
369 1 22 PHE QD 1 28 LEU HA . . 4.000 3.282 2.949 3.507 . 0 0 "[ . 1 . 2]" 2
370 1 22 PHE QE 1 28 LEU HA . . 4.450 3.478 3.066 3.648 . 0 0 "[ . 1 . 2]" 2
371 1 28 LEU HA 1 31 HIS HB3 . . 3.460 2.286 2.156 2.511 . 0 0 "[ . 1 . 2]" 2
372 1 33 GLN HA 1 33 GLN HG2 . . 4.000 2.818 2.300 3.945 . 0 0 "[ . 1 . 2]" 2
373 1 33 GLN HA 1 33 GLN HG3 . . 4.000 3.432 3.088 3.814 . 0 0 "[ . 1 . 2]" 2
374 1 28 LEU HA 1 28 LEU HG . . 4.060 3.066 2.956 3.208 . 0 0 "[ . 1 . 2]" 2
375 1 28 LEU HA 1 28 LEU MD1 . . 3.230 2.230 1.995 2.518 . 0 0 "[ . 1 . 2]" 2
376 1 27 GLN HA 1 31 HIS H . . 5.330 4.235 3.930 4.836 . 0 0 "[ . 1 . 2]" 2
377 1 28 LEU HA 1 31 HIS HB2 . . 3.760 3.460 3.264 3.635 . 0 0 "[ . 1 . 2]" 2
378 1 27 GLN HA 1 27 GLN HG3 . . 3.770 3.673 3.184 3.772 0.002 15 0 "[ . 1 . 2]" 2
379 1 27 GLN HA 1 30 VAL HB . . 3.540 3.139 2.862 3.324 . 0 0 "[ . 1 . 2]" 2
380 1 15 CYS H 1 31 HIS HD2 . . 5.420 5.195 4.811 5.419 . 0 0 "[ . 1 . 2]" 2
381 1 31 HIS H 1 31 HIS HD2 . . 4.960 4.769 4.659 4.952 . 0 0 "[ . 1 . 2]" 2
382 1 22 PHE QD 1 31 HIS HD2 . . 5.070 4.694 4.373 5.017 . 0 0 "[ . 1 . 2]" 2
383 1 22 PHE HZ 1 31 HIS HD2 . . 4.980 3.688 3.263 3.974 . 0 0 "[ . 1 . 2]" 2
384 1 15 CYS HA 1 31 HIS HD2 . . 5.010 4.502 4.209 4.831 . 0 0 "[ . 1 . 2]" 2
385 1 28 LEU HA 1 31 HIS HD2 . . 4.750 3.767 3.277 4.158 . 0 0 "[ . 1 . 2]" 2
386 1 31 HIS HB3 1 31 HIS HD2 . . 3.910 2.726 2.695 2.753 . 0 0 "[ . 1 . 2]" 2
387 1 15 CYS HB2 1 31 HIS HD2 . . 3.370 2.739 2.361 2.936 . 0 0 "[ . 1 . 2]" 2
388 1 31 HIS HD2 1 32 GLN HB2 . . 5.500 5.256 4.898 5.501 0.001 20 0 "[ . 1 . 2]" 2
389 1 31 HIS HD2 1 32 GLN HB3 . . 5.500 5.343 5.060 5.501 0.001 20 0 "[ . 1 . 2]" 2
390 1 28 LEU HG 1 31 HIS HD2 . . 5.370 4.188 3.765 4.711 . 0 0 "[ . 1 . 2]" 2
391 1 24 LYS H 1 27 GLN HG2 . . 4.980 4.453 3.978 4.982 0.002 10 0 "[ . 1 . 2]" 2
392 1 27 GLN H 1 27 GLN HG2 . . 4.150 2.394 2.088 3.235 . 0 0 "[ . 1 . 2]" 2
393 1 27 GLN HA 1 27 GLN HG2 . . 3.770 2.799 2.430 3.083 . 0 0 "[ . 1 . 2]" 2
394 1 24 LYS HB2 1 27 GLN HG2 . . 4.360 2.465 2.020 3.699 . 0 0 "[ . 1 . 2]" 2
395 1 24 LYS HB2 1 27 GLN HG3 . . 4.360 2.301 1.999 2.768 . 0 0 "[ . 1 . 2]" 2
396 1 21 SER HA 1 22 PHE QD . . 3.900 3.007 2.784 3.223 . 0 0 "[ . 1 . 2]" 2
397 1 21 SER HA 1 22 PHE QE . . 4.780 4.088 3.766 4.354 . 0 0 "[ . 1 . 2]" 2
398 1 20 LYS HB2 1 22 PHE HZ . . 4.660 3.539 3.015 4.008 . 0 0 "[ . 1 . 2]" 2
399 1 14 GLU HG3 1 21 SER HA . . 4.750 3.285 2.726 3.786 . 0 0 "[ . 1 . 2]" 2
400 1 14 GLU QB 1 21 SER HA . . 4.450 3.701 3.225 3.998 . 0 0 "[ . 1 . 2]" 2
401 1 14 GLU QB 1 14 GLU HG3 . . 2.730 2.291 2.205 2.414 . 0 0 "[ . 1 . 2]" 2
402 1 18 CYS HB2 1 19 GLY H . . 4.030 3.560 3.432 3.681 . 0 0 "[ . 1 . 2]" 2
403 1 18 CYS H 1 18 CYS HB2 . . 4.200 3.665 3.642 3.693 . 0 0 "[ . 1 . 2]" 2
404 1 17 ILE MG 1 18 CYS HB2 . . 4.680 4.604 4.450 4.675 . 0 0 "[ . 1 . 2]" 2
405 1 11 LYS HB2 1 21 SER QB . . 3.980 2.275 1.969 2.823 . 0 0 "[ . 1 . 2]" 2
406 1 17 ILE MG 1 18 CYS HB3 . . 4.040 3.182 2.984 3.268 . 0 0 "[ . 1 . 2]" 2
407 1 29 HIS QB 1 30 VAL HB . . 5.250 4.605 4.480 4.718 . 0 0 "[ . 1 . 2]" 2
408 1 30 VAL HB 1 31 HIS HB3 . . 5.500 4.822 4.654 5.075 . 0 0 "[ . 1 . 2]" 2
409 1 25 LYS HB2 1 25 LYS QE . . 4.480 3.360 2.089 4.416 . 0 0 "[ . 1 . 2]" 2
410 1 11 LYS HA 1 11 LYS QD . . 4.610 3.019 1.976 4.075 . 0 0 "[ . 1 . 2]" 2
411 1 15 CYS HB3 1 22 PHE QE . . 4.410 3.742 3.330 4.269 . 0 0 "[ . 1 . 2]" 2
412 1 15 CYS HB2 1 22 PHE QE . . 3.970 2.653 2.234 2.996 . 0 0 "[ . 1 . 2]" 2
413 1 15 CYS HB3 1 19 GLY HA2 . . 4.910 3.825 3.415 4.040 . 0 0 "[ . 1 . 2]" 2
414 1 15 CYS HB3 1 20 LYS HB2 . . 4.560 2.735 2.397 3.146 . 0 0 "[ . 1 . 2]" 2
415 1 15 CYS HB2 1 20 LYS HB2 . . 4.760 3.134 2.528 3.615 . 0 0 "[ . 1 . 2]" 2
416 1 15 CYS HB3 1 20 LYS HB3 . . 4.880 4.109 3.855 4.472 . 0 0 "[ . 1 . 2]" 2
417 1 15 CYS HB2 1 20 LYS HB3 . . 4.880 4.141 3.589 4.642 . 0 0 "[ . 1 . 2]" 2
418 1 20 LYS HD3 1 31 HIS HE1 . . 4.540 3.751 2.370 4.485 . 0 0 "[ . 1 . 2]" 2
419 1 20 LYS HD2 1 22 PHE HZ . . 4.680 3.201 2.197 4.443 . 0 0 "[ . 1 . 2]" 2
420 1 31 HIS HB2 1 32 GLN H . . 4.320 3.977 3.850 4.068 . 0 0 "[ . 1 . 2]" 2
421 1 24 LYS H 1 27 GLN HB3 . . 5.400 4.458 4.151 5.063 . 0 0 "[ . 1 . 2]" 2
422 1 22 PHE QE 1 31 HIS HB2 . . 4.340 2.824 2.449 3.043 . 0 0 "[ . 1 . 2]" 2
423 1 24 LYS HB2 1 27 GLN HB2 . . 4.450 2.864 2.207 3.543 . 0 0 "[ . 1 . 2]" 2
424 1 24 LYS HB2 1 27 GLN HB3 . . 4.750 4.142 3.723 4.757 0.007 12 0 "[ . 1 . 2]" 2
425 1 28 LEU MD1 1 31 HIS HB2 . . 4.640 4.369 4.025 4.629 . 0 0 "[ . 1 . 2]" 2
426 1 28 LEU MD1 1 31 HIS HB3 . . 4.320 3.155 2.793 3.441 . 0 0 "[ . 1 . 2]" 2
427 1 17 ILE H 1 17 ILE HG12 . . 3.990 3.837 3.530 3.996 0.006 17 0 "[ . 1 . 2]" 2
428 1 22 PHE QD 1 27 GLN HB3 . . 3.550 2.110 2.000 2.390 . 0 0 "[ . 1 . 2]" 2
429 1 17 ILE HG12 1 17 ILE MG . . 3.650 2.310 2.207 2.373 . 0 0 "[ . 1 . 2]" 2
430 1 32 GLN HB2 1 33 GLN H . . 4.530 2.839 2.681 2.999 . 0 0 "[ . 1 . 2]" 2
431 1 39 LYS HA 1 40 PRO HD2 . . 3.490 2.234 1.997 2.386 . 0 0 "[ . 1 . 2]" 2
432 1 39 LYS HA 1 40 PRO HD3 . . 3.490 2.534 2.254 3.233 . 0 0 "[ . 1 . 2]" 2
433 1 28 LEU HG 1 32 GLN HG2 . . 4.180 3.720 3.014 4.171 . 0 0 "[ . 1 . 2]" 2
434 1 12 PRO HD3 1 13 TYR H . . 4.630 3.857 3.837 3.890 . 0 0 "[ . 1 . 2]" 2
435 1 11 LYS HA 1 12 PRO HD3 . . 3.170 2.290 2.255 2.356 . 0 0 "[ . 1 . 2]" 2
436 1 11 LYS QD 1 12 PRO HD3 . . 5.020 4.662 2.876 5.064 0.044 10 0 "[ . 1 . 2]" 2
437 1 12 PRO HD3 1 13 TYR QD . . 5.010 4.903 4.719 5.027 0.017 15 0 "[ . 1 . 2]" 2
438 1 11 LYS HA 1 12 PRO HD2 . . 3.190 2.347 2.152 2.524 . 0 0 "[ . 1 . 2]" 2
439 1 11 LYS HA 1 12 PRO HG2 . . 4.890 4.470 4.314 4.614 . 0 0 "[ . 1 . 2]" 2
440 1 11 LYS HA 1 12 PRO HG3 . . 4.890 4.446 4.351 4.552 . 0 0 "[ . 1 . 2]" 2
441 1 28 LEU HG 1 29 HIS HD2 . . 4.740 3.688 2.884 4.468 . 0 0 "[ . 1 . 2]" 2
442 1 28 LEU MD2 1 29 HIS HD2 . . 4.700 3.349 2.495 4.533 . 0 0 "[ . 1 . 2]" 2
443 1 34 ILE H 1 34 ILE HG12 . . 4.730 4.621 4.558 4.672 . 0 0 "[ . 1 . 2]" 2
444 1 34 ILE H 1 34 ILE HG13 . . 4.350 4.242 4.107 4.288 . 0 0 "[ . 1 . 2]" 2
445 1 42 GLY HA2 1 43 PRO QD . . 3.790 2.556 1.918 3.467 . 0 0 "[ . 1 . 2]" 2
446 1 22 PHE QD 1 28 LEU MD2 . . 4.770 4.039 3.723 4.327 . 0 0 "[ . 1 . 2]" 2
447 1 13 TYR QE 1 28 LEU MD2 . . 5.300 4.700 4.093 5.159 . 0 0 "[ . 1 . 2]" 2
448 1 13 TYR HA 1 28 LEU MD2 . . 4.000 3.556 3.025 3.922 . 0 0 "[ . 1 . 2]" 2
449 1 28 LEU HA 1 28 LEU MD2 . . 4.600 3.937 3.906 3.986 . 0 0 "[ . 1 . 2]" 2
450 1 13 TYR HB3 1 28 LEU MD2 . . 3.400 2.039 1.939 2.315 . 0 0 "[ . 1 . 2]" 2
451 1 13 TYR HB2 1 28 LEU MD2 . . 3.790 3.323 2.884 3.555 . 0 0 "[ . 1 . 2]" 2
452 1 28 LEU HB2 1 28 LEU MD2 . . 3.630 2.506 2.412 2.599 . 0 0 "[ . 1 . 2]" 2
453 1 13 TYR HA 1 13 TYR QE . . 5.020 4.809 4.742 4.868 . 0 0 "[ . 1 . 2]" 2
454 1 12 PRO HD3 1 13 TYR QE . . 5.500 5.357 5.033 5.507 0.007 13 0 "[ . 1 . 2]" 2
455 1 12 PRO HD2 1 13 TYR QE . . 5.500 4.898 4.240 5.275 . 0 0 "[ . 1 . 2]" 2
456 1 13 TYR QE 1 25 LYS HA . . 4.250 3.665 3.405 4.240 . 0 0 "[ . 1 . 2]" 2
457 1 12 PRO HB3 1 13 TYR QE . . 4.760 4.444 4.126 4.757 . 0 0 "[ . 1 . 2]" 2
458 1 13 TYR QE 1 25 LYS QD . . 4.120 2.817 2.004 3.916 . 0 0 "[ . 1 . 2]" 2
459 1 12 PRO HB2 1 13 TYR QE . . 4.760 3.358 3.045 3.716 . 0 0 "[ . 1 . 2]" 2
460 1 24 LYS H 1 24 LYS QG . . 4.120 3.458 2.767 3.989 . 0 0 "[ . 1 . 2]" 2
461 1 24 LYS QG 1 27 GLN H . . 4.750 4.498 4.242 4.748 . 0 0 "[ . 1 . 2]" 2
462 1 24 LYS QG 1 27 GLN HB2 . . 5.500 4.716 4.131 5.354 . 0 0 "[ . 1 . 2]" 2
463 1 11 LYS HG2 1 21 SER QB . . 5.500 3.006 2.038 4.133 . 0 0 "[ . 1 . 2]" 2
464 1 11 LYS HG3 1 21 SER QB . . 5.500 3.357 1.898 4.521 . 0 0 "[ . 1 . 2]" 2
465 1 18 CYS HB2 1 35 HIS HE1 . . 3.840 3.599 3.269 3.823 . 0 0 "[ . 1 . 2]" 2
466 1 18 CYS HB3 1 35 HIS HE1 . . 3.420 2.140 2.002 2.446 . 0 0 "[ . 1 . 2]" 2
467 1 17 ILE MD 1 35 HIS HE1 . . 4.770 4.585 4.210 4.772 0.002 12 0 "[ . 1 . 2]" 2
468 1 17 ILE MG 1 35 HIS HE1 . . 4.050 3.196 2.330 3.974 . 0 0 "[ . 1 . 2]" 2
469 1 27 GLN H 1 27 GLN HB3 . . 4.200 3.581 3.541 3.597 . 0 0 "[ . 1 . 2]" 2
470 1 27 GLN HB3 1 28 LEU H . . 4.560 3.392 3.248 3.695 . 0 0 "[ . 1 . 2]" 2
471 1 15 CYS HB3 1 31 HIS HD2 . . 4.320 4.104 3.661 4.322 0.002 15 0 "[ . 1 . 2]" 2
472 1 28 LEU MD1 1 31 HIS HD2 . . 3.470 2.537 2.145 2.871 . 0 0 "[ . 1 . 2]" 2
473 1 31 HIS HE1 1 34 ILE MD . . 3.870 3.616 3.164 3.856 . 0 0 "[ . 1 . 2]" 2
474 1 31 HIS HE1 1 34 ILE HG12 . . 5.500 5.249 4.744 5.504 0.004 20 0 "[ . 1 . 2]" 2
475 1 20 LYS HD2 1 31 HIS HE1 . . 4.540 2.806 2.086 4.132 . 0 0 "[ . 1 . 2]" 2
476 1 31 HIS HB2 1 31 HIS HE1 . . 5.250 4.814 4.790 4.863 . 0 0 "[ . 1 . 2]" 2
477 1 10 GLU H 1 10 GLU QB . . 3.540 2.510 2.154 3.082 . 0 0 "[ . 1 . 2]" 2
478 1 10 GLU H 1 10 GLU QG . . 4.670 3.661 2.317 4.282 . 0 0 "[ . 1 . 2]" 2
479 1 10 GLU QB 1 11 LYS H . . 3.960 3.508 2.510 3.955 . 0 0 "[ . 1 . 2]" 2
480 1 11 LYS H 1 11 LYS QB . . 3.410 2.380 2.154 3.060 . 0 0 "[ . 1 . 2]" 2
481 1 11 LYS H 1 11 LYS QG . . 4.250 3.409 2.098 3.942 . 0 0 "[ . 1 . 2]" 2
482 1 11 LYS HA 1 11 LYS QG . . 3.720 2.514 2.152 3.408 . 0 0 "[ . 1 . 2]" 2
483 1 11 LYS QB 1 12 PRO HD2 . . 3.860 2.262 1.990 2.551 . 0 0 "[ . 1 . 2]" 2
484 1 11 LYS QB 1 12 PRO HD3 . . 4.300 3.562 3.359 3.776 . 0 0 "[ . 1 . 2]" 2
485 1 11 LYS QB 1 13 TYR H . . 4.630 2.816 2.265 3.613 . 0 0 "[ . 1 . 2]" 2
486 1 11 LYS QB 1 13 TYR QD . . 5.330 4.499 3.603 5.291 . 0 0 "[ . 1 . 2]" 2
487 1 11 LYS QB 1 22 PHE H . . 4.140 3.389 2.905 4.088 . 0 0 "[ . 1 . 2]" 2
488 1 11 LYS QB 1 23 THR HA . . 4.590 3.973 2.959 4.506 . 0 0 "[ . 1 . 2]" 2
489 1 11 LYS QG 1 12 PRO HD2 . . 5.030 2.932 2.328 3.983 . 0 0 "[ . 1 . 2]" 2
490 1 12 PRO QB 1 13 TYR H . . 3.740 3.080 2.813 3.469 . 0 0 "[ . 1 . 2]" 2
491 1 12 PRO QB 1 13 TYR QD . . 4.490 3.378 3.081 3.733 . 0 0 "[ . 1 . 2]" 2
492 1 12 PRO QG 1 13 TYR H . . 4.040 2.217 1.903 2.771 . 0 0 "[ . 1 . 2]" 2
493 1 12 PRO QG 1 13 TYR QD . . 4.140 2.130 1.986 2.523 . 0 0 "[ . 1 . 2]" 2
494 1 12 PRO QG 1 13 TYR QE . . 4.300 2.703 2.405 2.873 . 0 0 "[ . 1 . 2]" 2
495 1 13 TYR QD 1 25 LYS QB . . 5.340 4.212 2.804 5.123 . 0 0 "[ . 1 . 2]" 2
496 1 13 TYR QD 1 25 LYS QG . . 4.550 3.724 2.940 4.588 0.038 12 0 "[ . 1 . 2]" 2
497 1 13 TYR QE 1 25 LYS QB . . 3.950 3.178 2.448 4.012 0.062 15 0 "[ . 1 . 2]" 2
498 1 13 TYR QE 1 25 LYS QG . . 4.320 3.018 1.975 4.117 . 0 0 "[ . 1 . 2]" 2
499 1 17 ILE MG 1 35 HIS QB . . 3.970 2.714 2.227 2.987 . 0 0 "[ . 1 . 2]" 2
500 1 17 ILE MD 1 35 HIS QB . . 3.430 2.549 1.879 3.211 . 0 0 "[ . 1 . 2]" 2
501 1 19 GLY H 1 20 LYS QG . . 5.190 4.134 3.823 4.444 . 0 0 "[ . 1 . 2]" 2
502 1 20 LYS H 1 20 LYS QG . . 4.410 3.019 2.505 3.409 . 0 0 "[ . 1 . 2]" 2
503 1 20 LYS HA 1 20 LYS QG . . 3.710 2.212 2.126 2.389 . 0 0 "[ . 1 . 2]" 2
504 1 20 LYS HA 1 20 LYS QD . . 4.730 3.773 3.178 4.077 . 0 0 "[ . 1 . 2]" 2
505 1 20 LYS QG 1 21 SER H . . 4.590 3.442 3.206 3.840 . 0 0 "[ . 1 . 2]" 2
506 1 20 LYS QD 1 22 PHE QD . . 5.340 4.810 4.583 5.198 . 0 0 "[ . 1 . 2]" 2
507 1 20 LYS QD 1 22 PHE HZ . . 3.860 2.481 2.084 2.975 . 0 0 "[ . 1 . 2]" 2
508 1 20 LYS QD 1 31 HIS HE1 . . 3.870 2.593 2.075 3.719 . 0 0 "[ . 1 . 2]" 2
509 1 22 PHE HB3 1 27 GLN QG . . 5.060 3.427 3.087 3.743 . 0 0 "[ . 1 . 2]" 2
510 1 24 LYS H 1 27 GLN QG . . 4.180 3.523 3.157 3.838 . 0 0 "[ . 1 . 2]" 2
511 1 24 LYS HB2 1 24 LYS QD . . 3.720 2.819 2.138 3.454 . 0 0 "[ . 1 . 2]" 2
512 1 24 LYS HB2 1 27 GLN QG . . 3.540 2.036 1.885 2.517 . 0 0 "[ . 1 . 2]" 2
513 1 24 LYS HB2 1 27 GLN QE . . 4.460 3.797 2.008 4.448 . 0 0 "[ . 1 . 2]" 2
514 1 24 LYS HB3 1 27 GLN QG . . 3.880 2.784 2.345 3.458 . 0 0 "[ . 1 . 2]" 2
515 1 24 LYS QG 1 27 GLN QG . . 4.300 3.430 2.846 4.045 . 0 0 "[ . 1 . 2]" 2
516 1 24 LYS QG 1 27 GLN QE . . 5.240 4.390 3.413 5.089 . 0 0 "[ . 1 . 2]" 2
517 1 25 LYS H 1 25 LYS QB . . 3.500 2.251 2.167 2.656 . 0 0 "[ . 1 . 2]" 2
518 1 25 LYS H 1 25 LYS QG . . 4.710 3.468 2.010 4.068 . 0 0 "[ . 1 . 2]" 2
519 1 25 LYS HA 1 25 LYS QG . . 3.470 2.473 2.166 3.390 . 0 0 "[ . 1 . 2]" 2
520 1 25 LYS QB 1 25 LYS QE . . 3.940 2.909 2.041 3.737 . 0 0 "[ . 1 . 2]" 2
521 1 25 LYS QB 1 28 LEU HB3 . . 5.340 4.784 3.896 5.149 . 0 0 "[ . 1 . 2]" 2
522 1 25 LYS QG 1 29 HIS HE1 . . 4.950 3.561 2.093 4.922 . 0 0 "[ . 1 . 2]" 2
523 1 27 GLN H 1 27 GLN QG . . 3.280 2.268 2.074 2.664 . 0 0 "[ . 1 . 2]" 2
524 1 27 GLN H 1 27 GLN QE . . 5.240 4.408 3.393 5.024 . 0 0 "[ . 1 . 2]" 2
525 1 27 GLN HA 1 27 GLN QE . . 4.890 3.876 3.170 4.799 . 0 0 "[ . 1 . 2]" 2
526 1 27 GLN QG 1 28 LEU H . . 4.410 4.055 3.903 4.307 . 0 0 "[ . 1 . 2]" 2
527 1 28 LEU HG 1 32 GLN QE . . 4.820 2.832 1.923 3.845 . 0 0 "[ . 1 . 2]" 2
528 1 28 LEU MD1 1 32 GLN QE . . 4.370 3.376 2.265 4.075 . 0 0 "[ . 1 . 2]" 2
529 1 28 LEU MD2 1 32 GLN QE . . 3.930 2.990 2.298 3.690 . 0 0 "[ . 1 . 2]" 2
530 1 29 HIS HA 1 32 GLN QE . . 5.010 3.629 2.271 4.672 . 0 0 "[ . 1 . 2]" 2
531 1 30 VAL H 1 33 GLN QG . . 5.120 4.746 4.535 5.001 . 0 0 "[ . 1 . 2]" 2
532 1 30 VAL HA 1 33 GLN QG . . 3.700 2.390 2.164 2.646 . 0 0 "[ . 1 . 2]" 2
533 1 30 VAL HA 1 33 GLN QE . . 4.620 2.902 1.892 4.397 . 0 0 "[ . 1 . 2]" 2
534 1 30 VAL MG2 1 33 GLN QG . . 4.600 4.101 3.802 4.321 . 0 0 "[ . 1 . 2]" 2
535 1 32 GLN HA 1 35 HIS QB . . 4.510 3.789 3.393 4.290 . 0 0 "[ . 1 . 2]" 2
536 1 32 GLN QE 1 32 GLN HG3 . . 3.360 2.539 2.100 2.994 . 0 0 "[ . 1 . 2]" 2
537 1 33 GLN H 1 33 GLN QB . . 2.990 2.516 2.418 2.629 . 0 0 "[ . 1 . 2]" 2
538 1 33 GLN H 1 33 GLN QG . . 3.030 2.156 1.939 2.381 . 0 0 "[ . 1 . 2]" 2
539 1 33 GLN HA 1 33 GLN QG . . 3.420 2.645 2.261 3.338 . 0 0 "[ . 1 . 2]" 2
540 1 33 GLN QB 1 34 ILE H . . 3.640 2.747 2.387 3.661 0.021 12 0 "[ . 1 . 2]" 2
541 1 35 HIS H 1 35 HIS QB . . 3.050 2.543 2.376 2.775 . 0 0 "[ . 1 . 2]" 2
542 1 35 HIS QB 1 35 HIS HD2 . . 3.380 2.636 2.624 2.672 . 0 0 "[ . 1 . 2]" 2
543 1 35 HIS QB 1 36 THR H . . 4.130 3.045 1.939 3.899 . 0 0 "[ . 1 . 2]" 2
544 1 38 GLU H 1 38 GLU QB . . 3.470 2.649 2.218 3.368 . 0 0 "[ . 1 . 2]" 2
545 1 38 GLU H 1 38 GLU QG . . 4.530 3.597 2.115 4.469 . 0 0 "[ . 1 . 2]" 2
546 1 38 GLU QB 1 39 LYS H . . 4.210 3.565 2.236 4.047 . 0 0 "[ . 1 . 2]" 2
547 1 39 LYS H 1 39 LYS QB . . 3.550 2.624 2.146 3.215 . 0 0 "[ . 1 . 2]" 2
548 1 39 LYS HA 1 40 PRO QD . . 3.050 2.058 1.944 2.290 . 0 0 "[ . 1 . 2]" 2
549 1 42 GLY QA 1 43 PRO QD . . 3.190 2.014 1.907 2.234 . 0 0 "[ . 1 . 2]" 2
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